7VB
概要
| 表記: | N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide |
| 組成式: | C26 H38 N4 O6 |
| 電荷: | 0 |
| 化学式量: | 502.603 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pent-4-en-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(=C)C)C(=O)NC(CC1CCNC1=O)CO |
| InChI | InChI | 1.03 | InChI=1S/C26H38N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,17,19-22,31H,1,10-15H2,2-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | BYTYQUJNXNJHDG-CMOCDZPBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)=C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)=C)C(=O)N[CH](CO)C[CH]2CCNC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](C(=O)N[C@@H](CC(=C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)NC(CC(=C)C)C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2 |
